6-chloro-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]quinoline-4-carbonitrile

C17H14ClN5OS2 — CID 133426570

IUPAC6-chloro-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]quinoline-4-carbonitrile
SMILESN#Cc1cc(Sc2nnc(NCC3CCCO3)s2)nc2ccc(Cl)cc12
InChIInChI=1S/C17H14ClN5OS2/c18-11-3-4-14-13(7-11)10(8-19)6-15(21-14)25-17-23-22-16(26-17)20-9-12-2-1-5-24-12/h3-4,6-7,12H,1-2,5,9H2,(H,20,22)
InChIKeyRAIFOMSOWUZOML-UHFFFAOYSA-N
MW403.92 g/mol
LogP4.35
Rot. Bonds5

About 6-chloro-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]quinoline-4-carbonitrile

6-chloro-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]quinoline-4-carbonitrile (PubChem CID 133426570) has the molecular formula C17H14ClN5OS2 and a molecular weight of 403.92 g/mol. Its IUPAC name is 6-chloro-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]quinoline-4-carbonitrile.

Molecular Properties

Compound Name6-chloro-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]quinoline-4-carbonitrile
PubChem CID133426570
Molecular FormulaC17H14ClN5OS2
Molecular Weight403.92 g/mol
Exact Mass403.03
IUPAC Name6-chloro-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]quinoline-4-carbonitrile
SMILESN#Cc1cc(Sc2nnc(NCC3CCCO3)s2)nc2ccc(Cl)cc12
InChIInChI=1S/C17H14ClN5OS2/c18-11-3-4-14-13(7-11)10(8-19)6-15(21-14)25-17-23-22-16(26-17)20-9-12-2-1-5-24-12/h3-4,6-7,12H,1-2,5,9H2,(H,20,22)
InChIKeyRAIFOMSOWUZOML-UHFFFAOYSA-N
XLogP4.35
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.92
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 6-chloro-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]quinoline-4-carbonitrile with MolForge

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Related Compounds

6-chloro-N-(oxolan-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 43969130
5-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 42945297
5-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 9450319
N-(5-chloro-2-fluorophenyl)-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 46639753
6-chloro-N-(oxolan-2-ylmethyl)cinnolin-4-amine
CID 75537562
2-[4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]phenyl]benzonitrile
CID 24622945
2-[4-oxo-2-[[5-[[(2R)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]quinazolin-3-yl]acetonitrile
CID 9478223
(2S)-N-(2-cyanophenyl)-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 9478225
4-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]but-2-enenitrile
CID 71848210
5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 55860295
5-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]-N-(oxolan-2-ylmethyl)-1,3,4-thiadiazol-2-amine
CID 133426563
N-[[(2S)-oxolan-2-yl]methyl]-5-thieno[3,2-d]pyrimidin-4-ylsulfanyl-1,3,4-thiadiazol-2-amine
CID 40811966

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]quinoline-4-carbonitrile?
The IUPAC name of 6-chloro-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]quinoline-4-carbonitrile (CID 133426570) is 6-chloro-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]quinoline-4-carbonitrile.
What is the SMILES notation for 6-chloro-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]quinoline-4-carbonitrile?
The canonical SMILES for 6-chloro-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]quinoline-4-carbonitrile is N#Cc1cc(Sc2nnc(NCC3CCCO3)s2)nc2ccc(Cl)cc12.
What is the InChIKey of 6-chloro-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]quinoline-4-carbonitrile?
The InChIKey is RAIFOMSOWUZOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5OS2/c18-11-3-4-14-13(7-11)10(8-19)6-15(21-14)25-17-23-22-16(26-17)20-9-12-2-1-5-24-12/h3-4,6-7,12H,1-2,5,9H2,(H,20,22).
What are the key properties of 6-chloro-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]quinoline-4-carbonitrile?
6-chloro-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]quinoline-4-carbonitrile has a molecular weight of 403.92 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[[5-(oxolan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]quinoline-4-carbonitrile is sourced from PubChem (CID 133426570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).